2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide

C7H10N6OS — CID 61468133

IUPAC2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide
SMILESCn1c(N)nnc1SCC(=O)NCC#N
InChIInChI=1S/C7H10N6OS/c1-13-6(9)11-12-7(13)15-4-5(14)10-3-2-8/h3-4H2,1H3,(H2,9,11)(H,10,14)
InChIKeyRTLXPMWZCQVSIO-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.87
Rot. Bonds4

About 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide (PubChem CID 61468133) has the molecular formula C7H10N6OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide
PubChem CID61468133
Molecular FormulaC7H10N6OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide
SMILESCn1c(N)nnc1SCC(=O)NCC#N
InChIInChI=1S/C7H10N6OS/c1-13-6(9)11-12-7(13)15-4-5(14)10-3-2-8/h3-4H2,1H3,(H2,9,11)(H,10,14)
InChIKeyRTLXPMWZCQVSIO-UHFFFAOYSA-N
XLogP-0.87
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61468169
N'-acetyl-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 61468986
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 61468927
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 60733718
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 47158205
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 60732904
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 54955754
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 35395858
2-amino-3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 65442021
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(cyanomethyl)acetamide
CID 24707081
1-(4-acetylpiperazin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 61468039

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide (CID 61468133) is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide is Cn1c(N)nnc1SCC(=O)NCC#N.
What is the InChIKey of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide?
The InChIKey is RTLXPMWZCQVSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6OS/c1-13-6(9)11-12-7(13)15-4-5(14)10-3-2-8/h3-4H2,1H3,(H2,9,11)(H,10,14).
What are the key properties of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide?
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide has a molecular weight of 226.26 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 61468133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).